2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one

C19H12ClF3N4O2 — CID 134291106

IUPAC2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)cc2o1
InChIInChI=1S/C19H12ClF3N4O2/c1-9-24-16-5-13(20)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-11(21)4-12(22)3-10/h2-6,8H,7H2,1H3,(H,25,26,28)
InChIKeyORNYCBPAAAPUKH-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.56
Rot. Bonds4

About 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one

2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one (PubChem CID 134291106) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
PubChem CID134291106
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESCc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)cc2o1
InChIInChI=1S/C19H12ClF3N4O2/c1-9-24-16-5-13(20)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-11(21)4-12(22)3-10/h2-6,8H,7H2,1H3,(H,25,26,28)
InChIKeyORNYCBPAAAPUKH-UHFFFAOYSA-N
XLogP4.56
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one with MolForge

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Related Compounds

N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide
CID 162746807
N-benzyl-3-(5-chloro-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 1486667
N-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-methylpropanamide
CID 53238363
3-[3-[(4-Chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578848
Methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 58578858
2-[(2,5-Dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291118
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoropyrimidin-4-one
CID 134291420
2-[(5-Chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
CID 134291421
2-[(5-Chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291438
US11685745, Example 46
CID 137415914
US11685745, Example 43
CID 137415935
US11685745, Example 42
CID 137415942

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one (CID 134291106) is 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one is Cc1nc2cc(Cl)c(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)cc2o1.
What is the InChIKey of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
The InChIKey is ORNYCBPAAAPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c1-9-24-16-5-13(20)15(6-17(16)29-9)25-19-26-18(28)14(23)8-27(19)7-10-2-11(21)4-12(22)3-10/h2-6,8H,7H2,1H3,(H,25,26,28).
What are the key properties of 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one?
2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one has a molecular weight of 420.78 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-1,3-benzoxazol-6-yl)amino]-1-[(3,5-difluorophenyl)methyl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).